(2s 2 ) 1 S Z= 4 Be 0
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2.
ROOTHAAN-HARTREE-FOCK WAVE FUNCTIONS:
Bunge C.F. et all, // Atomic Data and Nuclear Data Tables 53,113-162(1993)
Bunge C.F. at all //Phys. Rev. A46, 3691-3696(1992)
www.ccl.net/cca/data/atomic-RHF-wavefunctions/index.shtml
| j | S nl j (α j ,r) | C j | ||
| nl j | α j | 1s - electron | 2s - electron | |
| 1 | 1s | 5.753100 | 0.285107 | -0.016378 |
| 2 | 1s | 3.715600 | 0.474813 | -0.155066 |
| 3 | 3s | 9.967000 | -0.001620 | 0.000426 |
| 4 | 3s | 3.712800 | 0.052852 | -0.059234 |
| 5 | 2s | 4.466100 | 0.243499 | -0.031925 |
| 6 | 2s | 1.291900 | 0.000106 | 0.387968 |
| 7 | 2s | 0.855500 | -0.000032 | 0.685674 |
| ORB.ENERGY,a.u. | -4.732669 | -0.309269 |
| NORM | 1.000000 | 1.000001 | < R > | 0.414994 | 2.649399 | < R2 > | 0.232955 | 8.426155 | < 1/R > | 3.681875 | 0.522523 | < 1/R**2 > | 27.753378 | 1.055641 |
Total Energy= -14.57302017 a.u.
Kinetic Energy= 14.57301945 a.u.
Potential Energy= -29.14603963 a.u.
Virial Ratio = -2.00000005